5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide

C13H15FN2O4 — CID 82734881

IUPAC5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
SMILESCC1OCCC1N(C)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c1-8-11(5-6-20-8)15(2)13(17)10-7-9(14)3-4-12(10)16(18)19/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyJLSAGPLSYJVGGK-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.98
Rot. Bonds3

About 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide

5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide (PubChem CID 82734881) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
PubChem CID82734881
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
SMILESCC1OCCC1N(C)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c1-8-11(5-6-20-8)15(2)13(17)10-7-9(14)3-4-12(10)16(18)19/h3-4,7-8,11H,5-6H2,1-2H3
InChIKeyJLSAGPLSYJVGGK-UHFFFAOYSA-N
XLogP1.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzamide
CID 113399934
5-fluoro-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
CID 82724927
2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide
CID 82734656
5-fluoro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443365
5-amino-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82741761
2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 122067083
N-ethyl-5-fluoro-2-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 61435608
N-(cyclopropylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 63954339
5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82754922
2-amino-5-bromo-N-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82742095
N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-2-nitrobenzamide
CID 63103856
5-chloro-2-hydroxy-N-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82739696

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide (CID 82734881) is 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide is CC1OCCC1N(C)C(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide?
The InChIKey is JLSAGPLSYJVGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-8-11(5-6-20-8)15(2)13(17)10-7-9(14)3-4-12(10)16(18)19/h3-4,7-8,11H,5-6H2,1-2H3.
What are the key properties of 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide?
5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide has a molecular weight of 282.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 82734881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).